Fluorine in PDB 3lkh: Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides

All present enzymatic activity of Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides:
2.7.7.48;

The structure of Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides, PDB code: 3lkh was solved by C.A.Lesburg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.700, 107.068, 134.243, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 24.1

The binding sites of Fluorine atom in the Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides (pdb code 3lkh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides, PDB code: 3lkh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides within 5.0Å range: probe atom residue distance (Å) B Occ A:F577 b:38.4 occ:1.00 F1 A:LT6577 0.0 38.4 1.0 C21 A:LT6577 1.3 33.7 1.0 C20 A:LT6577 2.3 33.5 1.0 C22 A:LT6577 2.4 31.7 1.0 C23 A:LT6577 2.8 33.1 1.0 N1 A:LT6577 3.2 35.2 1.0 C4 A:LT6577 3.2 37.4 1.0 CG A:LEU466 3.5 36.0 1.0 CD2 A:LEU466 3.5 34.9 1.0 CD1 A:LEU466 3.6 36.2 1.0 C19 A:LT6577 3.6 32.3 1.0 O4 A:LT6577 3.6 33.2 1.0 C17 A:LT6577 3.6 35.5 1.0 CE3 A:TRP550 3.7 58.2 1.0 CZ A:PHE551 3.9 51.8 1.0 CB A:SER196 4.0 25.0 1.0 CE1 A:PHE551 4.0 54.5 1.0 CA A:SER196 4.0 24.1 1.0 C18 A:LT6577 4.1 35.2 1.0 CD2 A:TRP550 4.2 57.6 1.0 CB A:TRP550 4.2 55.8 1.0 C5 A:LT6577 4.4 32.8 1.0 CZ3 A:TRP550 4.4 59.3 1.0 CG A:TRP550 4.4 57.8 1.0 CE2 A:PHE551 4.5 54.6 1.0 C1 A:LT6577 4.6 42.5 1.0 O3 A:LT6577 4.7 40.0 1.0 CD A:PRO197 4.7 24.1 1.0 C3 A:LT6577 4.7 39.7 1.0 CD1 A:PHE551 4.7 54.3 1.0 CB A:LEU466 4.9 31.5 1.0 N A:SER196 4.9 24.2 1.0

Fluorine binding site 2 out of 2 in the Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides within 5.0Å range: probe atom residue distance (Å) B Occ B:F577 b:29.2 occ:1.00 F1 B:LT6577 0.0 29.2 1.0 C21 B:LT6577 1.3 31.3 1.0 C20 B:LT6577 2.3 27.4 1.0 C22 B:LT6577 2.4 30.5 1.0 C23 B:LT6577 2.9 29.3 1.0 CD1 B:LEU466 3.2 28.7 1.0 N1 B:LT6577 3.3 29.4 1.0 C4 B:LT6577 3.4 32.9 1.0 CG B:LEU466 3.4 32.4 1.0 CE3 B:TRP550 3.6 32.2 1.0 CZ B:PHE551 3.6 32.7 1.0 C19 B:LT6577 3.6 26.7 1.0 CD2 B:LEU466 3.7 32.0 1.0 C17 B:LT6577 3.7 30.0 1.0 O4 B:LT6577 3.7 30.0 1.0 CE1 B:PHE551 3.7 35.5 1.0 CB B:SER196 3.9 26.8 1.0 CA B:SER196 4.1 24.1 1.0 C18 B:LT6577 4.1 28.4 1.0 CD2 B:TRP550 4.2 30.8 1.0 CB B:TRP550 4.2 29.5 1.0 CE2 B:PHE551 4.2 35.4 1.0 CZ3 B:TRP550 4.3 34.3 1.0 CD1 B:PHE551 4.5 35.3 1.0 CG B:TRP550 4.5 30.6 1.0 C5 B:LT6577 4.5 27.6 1.0 O3 B:LT6577 4.7 28.3 1.0 CD B:PRO197 4.7 27.1 1.0 C3 B:LT6577 4.8 24.9 1.0 CB B:LEU466 4.9 28.4 1.0 CD2 B:PHE551 4.9 34.3 1.0 CG B:PHE551 5.0 33.8 1.0

C.C.Cheng, G.W.Shipps, Z.Yang, N.Kawahata, C.A.Lesburg, J.S.Duca, J.Bandouveres, J.D.Bracken, C.K.Jiang, S.Agrawal, E.Ferrari, H.C.Huang. Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 2-Oxy-6-Fluoro-N-((S)-1-Hydroxy-3-Phenylpropan-2-Yl)- Benzamides. Bioorg.Med.Chem.Lett. V. 20 2119 2010.
ISSN: ISSN 0960-894X
PubMed: 20219368
DOI: 10.1016/J.BMCL.2010.02.054